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Acetylacetone

PubChem CID: 31261

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Compound Synonyms Acetylacetone, 2,4-Pentanedione, Pentane-2,4-dione, 123-54-6, Acetoacetone, ACAC, 2,4-Dioxopentane, Diacetylmethane, 2,4-Pentadione, ACETYL ACETONE, Pentanedione, Pentan-2,4-dione, Pentanedione-2,4, Acetyl 2-propanone, Acetone, acetyl-, Hacac, 2-Propanone, acetyl-, 2,4-Pentandione, NSC 5575, acetylaceton, CCRIS 3466, acetyl-acetone, HSDB 2064, EINECS 204-634-0, 4-Hydroxy-3-penten-2-one, UNII-46R950BP4J, BRN 0741937, CH3-CO-CH2-CO-CH3, DTXSID4021979, CHEBI:14750, AI3-02266, 46R950BP4J, ACETYLACETONE ENOL, CH3COCH2COCH3, NSC-5575, MFCD00008787, DTXCID601979, EC 204-634-0, 4-01-00-03662 (Beilstein Handbook Reference), 14024-62-5, UN2310, Acetylaceetone, 81235-32-7, pentane-2, pentan-2, acetylacetone (2,4-pentanedione), 2,4 pentanedione, 2.4-pentanedione, pentane2,4-dione, Acetyl-2-Propanone, Acetyl-2-propaneone, 2,4-pentane-dione, ACETYLACETONE [MI], 1-methylbutane-1,3-dione, SCHEMBL1608, NCIOpen2_000702, Pentane-2,4-dione [UN2310] [Flammable liquid], ACETYL ACETONE [HSDB], CHEMBL191625, WLN: 1V1V1, Acetylacetone, Pentane-2,4-dione, BDBM22766, NSC5575, Acetylacetone, analytical standard, BCP31333, STR00020, Tox21_200414, LMFA12000075, AKOS000118994, FP35056, UN 2310, Acetylacetone, ReagentPlus(R), >=99%, NCGC00248599-01, NCGC00257968-01, BP-30252, CAS-123-54-6, PD193123, Acetylacetone, JIS special grade, >=99%, DB-020012, DB-318551, DS-002710, NS00007112, P0052, EN300-19143, Q413447, Pentane-2,4-dione [UN2310] [Flammable liquid], F1908-0168, InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H, Acetylacetone, produced by Wacker Chemie AG, Burghausen, Germany, >=99.5% (GC)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CC=O)CC=O)C
Heavy Atom Count 7.0
Classyfire Class Organooxygen compounds
Description Isolated from ethereal oil of Pinus sylvestris (Scotch pine). 2,4-Pentanedione is found in papaya.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 82.3
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O00748, P23141, P12337, P22303, P06276, P29477, P15917, P14780, P03956, P22894, P09917, P08254, P08253, O42713
Iupac Name pentane-2,4-dione
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.4
Superclass Organooxygen compounds
Subclass 1,3-dicarbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C5H8O2
Prediction Swissadme 0.0
Inchi Key YRKCREAYFQTBPV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs 0.14
Rotatable Bond Count 2.0
State Liquid
Logd -1.711
Synonyms 2,4-Dioxopentane, 2,4-Pentadione, 2,4-Pentandione, 4-Hydroxy-3-penten-2-one, ACAC, Acetoacetone, Acetyl 2-propanone, Acetyl acetone, Acetyl-2-propanone, Acetyl-acetone, Acetylacetone, Benzil-related compound, 44, CH3-CO-CH2-CO-CH3, CH3COCH2COCH3, Diacetylmethane, Hacac, Pentan-2,4-dione, Pentane-2,4-dione, Pentanedione, Pentanedione-2,4, Indium-111-acetylacetone, 2,4-Pentanedione, 2,4-pentanedione
Substituent Name 1,3-diketone, Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name Acetylacetone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 100.052
Formal Charge 0.0
Monoisotopic Mass 100.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 100.12
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -0.5807253999999998
Inchi InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
Smiles CC(=O)CC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Beta-diketones
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
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